3-[(4-fluorophenyl)methyl]-5-methyl-5-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 473680
• 分子式: C26H28FN5O2
• 平均质量: 461.5312232
• 单一同位素质量: 461.22270338
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(n[nH]c2)c2ccccc2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C26H28FN5O2/c1-26(24(33)32(25(34)29-26)16-18-7-9-22(27)10-8-18)21-11-13-31(14-12-21)17-20-15-28-30-23(20)19-5-3-2-4-6-19/h2-10,15,21H,11-14,16-17H2,1H3,(H,28,30)(H,29,34)
• InChIKey: QEQBKPVQUQMZRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-5-methyl-5-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-5-methyl-5-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(4-fluorobenzyl)-5-methyl-5-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.941631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7935055
• LogD (pH = 7.4): 2.4918852
• Log P: 3.8344924
• 摩尔折射率: 128.5637 cm^3
• 极化性: 50.063694 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -5.42
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6